5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine

C19H16N4O2S — CID 58073050

IUPAC5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H16N4O2S/c1-13-17(9-3-14-4-10-18(20)21-11-14)19(23-12-22-13)15-5-7-16(8-6-15)26(2,24)25/h4-8,10-12H,1-2H3,(H2,20,21)
InChIKeyHNYLNYTXRPDFRA-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.23
Rot. Bonds2

About 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine

5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine (PubChem CID 58073050) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
PubChem CID58073050
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H16N4O2S/c1-13-17(9-3-14-4-10-18(20)21-11-14)19(23-12-22-13)15-5-7-16(8-6-15)26(2,24)25/h4-8,10-12H,1-2H3,(H2,20,21)
InChIKeyHNYLNYTXRPDFRA-UHFFFAOYSA-N
XLogP2.23
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The IUPAC name of 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine (CID 58073050) is 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The canonical SMILES for 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine is Cc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The InChIKey is HNYLNYTXRPDFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-13-17(9-3-14-4-10-18(20)21-11-14)19(23-12-22-13)15-5-7-16(8-6-15)26(2,24)25/h4-8,10-12H,1-2H3,(H2,20,21).
What are the key properties of 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine has a molecular weight of 364.43 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 58073050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).